Overview: Ag₂Br₆

Structure info
Layer group	p6/mmm
Layer group number	80
Structure origin	original03-18

Stability
Energy above convex hull [eV/atom]	0.197
Heat of formation [eV/atom]	0.008
Dynamically stable	No

Basic properties
Magnetic	No
Band gap (PBE) [eV]	0.000

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	7.134	-0.000	0.000	Yes
2	-3.567	6.178	0.000	Yes
3	0.000	0.000	18.504	No

Lengths [Å]	7.134	7.134	18.504
Angles [°]	90.000	90.000	120.000

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	80
Layer group	p6/mmm
Space group number (bulk in AA-stacking)	191
Space group (bulk in AA-stacking)	P6/mmm
Point group	6/mmm
Inversion symmetry	Yes

Structure data
Formula	Ag2Br6
Stoichiometry	AB3
Number of atoms	8
Unit cell area [Å2]	44.074
Thickness [Å]	3.477

Stability

Convex hull

Ag2Br6 (2AgBr3-6)
Heat of formation [eV/atom]	0.01
Energy above convex hull [eV/atom]	0.20

Monolayers from C2DB
Ag4Br4 (4AgBr-1)	-0.35 eV/atom
Ag4Br4 (4AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-1)	-0.34 eV/atom
Ag2Br2 (2AgBr-1)	-0.34 eV/atom
Ag2Br2 (2AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-2)	-0.34 eV/atom
Ag6Br6 (6AgBr-3)	-0.33 eV/atom
Ag2Br2 (2AgBr-3)	-0.33 eV/atom
Ag5Br5 (5AgBr-1)	-0.33 eV/atom
Ag6Br6 (6AgBr-4)	-0.32 eV/atom
Ag8Br8 (8AgBr-1)	-0.32 eV/atom
Ag12Br12 (12AgBr-1)	-0.32 eV/atom
Ag3Br3 (3AgBr-1)	-0.32 eV/atom
Ag2Br2 (2AgBr-4)	-0.31 eV/atom
Ag3Br3 (3AgBr-2)	-0.31 eV/atom
Ag3Br3 (3AgBr-3)	-0.31 eV/atom
Ag2Br2 (2AgBr-5)	-0.30 eV/atom
Ag3Br3 (3AgBr-4)	-0.30 eV/atom
Ag8Br8 (8AgBr-2)	-0.30 eV/atom
Ag8Br8 (8AgBr-3)	-0.30 eV/atom
Ag6Br6 (6AgBr-5)	-0.30 eV/atom
AgBr (1AgBr-1)	-0.30 eV/atom
Ag2Br2 (2AgBr-6)	-0.29 eV/atom
Ag2Br4 (2AgBr2-1)	-0.24 eV/atom
Ag4Br8 (4AgBr2-1)	-0.24 eV/atom
Ag6Br12 (6AgBr2-1)	-0.23 eV/atom
Ag2Br4 (2AgBr2-2)	-0.20 eV/atom
AgBr2 (1AgBr2-1)	-0.19 eV/atom
Ag2Br6 (2AgBr3-1)	-0.19 eV/atom
Ag2Br6 (2AgBr3-2)	-0.19 eV/atom
Ag4Br8 (4AgBr2-2)	-0.19 eV/atom
Ag2Br6 (2AgBr3-3)	-0.18 eV/atom
Ag4Br12 (4AgBr3-1)	-0.16 eV/atom
AgBr3 (1AgBr3-1)	-0.16 eV/atom
Ag2Br6 (2AgBr3-4)	-0.15 eV/atom
AgBr2 (1AgBr2-2)	-0.13 eV/atom
AgBr2 (1AgBr2-3)	-0.09 eV/atom
Ag2Br6 (2AgBr3-5)	-0.06 eV/atom
Ag2Br6, (2AgBr3-6)	0.01 eV/atom
Ag2 (2Ag-1)	0.31 eV/atom

Bulk crystals from OQMD123
AgBr	-0.32 eV/atom
Ag4Br6	-0.28 eV/atom
Ag4	0.00 eV/atom
Br4	0.00 eV/atom

Phonons

Minimum eigenvalue of Hessian [eV/Ų]

-1.79

Linear deformations

Stiffness tensor

Cij (N/m)	xx	yy	xy
xx	6.89	10.08	-0.07
yy	10.19	6.97	-0.04
xy	0.00	0.00	-3.04

Stiffness tensor eigenvalues
Eigenvalue 0	-3.21 N/m
Eigenvalue 1	-3.04 N/m
Eigenvalue 2	17.07 N/m

Electronic bands

Band structure and DOS

Key values [eV]
Band gap (PBE)	0.000
Direct band gap (PBE)	0.000
Fermi level wrt. vacuum (PBE)	-6.733

Fermi surface

Electronic properties

Bader charges

Atom No.	Chemical symbol	Charges [|e|]
0	Ag	0.59
1	Ag	0.59
2	Br	-0.20
3	Br	-0.20
4	Br	-0.20
5	Br	-0.20
6	Br	-0.20
7	Br	-0.20

Optical properties

Optical polarizability

Properties
Interband polarizability (x) [Å]	70.708
Interband polarizability (y) [Å]	70.708
Interband polarizability (z) [Å]	0.412
Plasma frequency (x) [eV Å0.5]	2.965
Plasma frequency (y) [eV Å0.5]	2.965

Miscellaneous

Miscellaneous details
Unique ID	2AgBr3-6
Number of atoms	8
Number of species	2
Formula	Ag2Br6
Reduced formula	AgBr3
Stoichiometry	AB3
Unit cell area [Å2]	44.074
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree/AB3/AgBr3/Ag2Br6-4a0a135ffc1d
Old uid	Ag2Br6-4a0a135ffc1d
Space group (bulk in AA-stacking)	P6/mmm
Space group number (bulk in AA-stacking)	191
Point group	6/mmm
Inversion symmetry	Yes
Layer group number	80
Layer group	p6/mmm
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.477
Structure origin	original03-18
Band gap (PBE) [eV]	0.000

Miscellaneous details
Direct band gap (PBE) [eV]	0.000
gap_dir_nosoc	0.000
Vacuum level [eV]	2.355
Fermi level wrt. vacuum (PBE) [eV]	-6.733
minhessianeig	-1.791
Dynamically stable	No
Interband polarizability (x) [Å]	70.708
Interband polarizability (y) [Å]	70.708
Interband polarizability (z) [Å]	0.412
Plasma frequency (x) [eV Å0.5]	2.965
Plasma frequency (y) [eV Å0.5]	2.965
Energy [eV]	-15.124
Magnetic	No
Spin axis	z
Magnetic anisotropy energy, xz [meV/unit cell]	0.000
Magnetic anisotropy energy, yz [meV/unit cell]	0.000
Energy above convex hull [eV/atom]	0.197
Heat of formation [eV/atom]	0.008